TY - JOUR
T1 - Attempts to calculate the electron affinity of arylonitrile
AU - MALOTEAU, [No Value]
AU - MOSLEY, [No Value]
AU - André, Jean-Marie
AU - Delhalle, Joseph
AU - PICKUP, [No Value]
PY - 1992
Y1 - 1992
N2 - Gas phase acrylonitrile electron affinity has recently been estimated to be in the range 0.01 to 0.02 eV. In spite of a strong theoretical prediction on the existence of stable anions for molecules having dipole moments larger than the critical 1.625 D, it has not been possible to obtain a positive electron affinity for acrylonitrile (dipole moment = 3.9 D) by ab initio SCF and MP2 calculations using 6–31G, 6–3IG*, 6–31+G(d), 6–31++G(d, p), and 6–311++G(2d,2p) bases
AB - Gas phase acrylonitrile electron affinity has recently been estimated to be in the range 0.01 to 0.02 eV. In spite of a strong theoretical prediction on the existence of stable anions for molecules having dipole moments larger than the critical 1.625 D, it has not been possible to obtain a positive electron affinity for acrylonitrile (dipole moment = 3.9 D) by ab initio SCF and MP2 calculations using 6–31G, 6–3IG*, 6–31+G(d), 6–31++G(d, p), and 6–311++G(2d,2p) bases
U2 - 10.1002/qua.560440851
DO - 10.1002/qua.560440851
M3 - Article
SN - 0020-7608
VL - 44
SP - 563
EP - 573
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - S26
ER -